N-[(6-methyl-1,3-benzodioxol-5-yl)carbamothioyl]benzamide

C16H14N2O3S — CID 144672368

IUPACN-[(6-methyl-1,3-benzodioxol-5-yl)carbamothioyl]benzamide
SMILESCc1cc2c(cc1NC(=S)NC(=O)c1ccccc1)OCO2
InChIInChI=1S/C16H14N2O3S/c1-10-7-13-14(21-9-20-13)8-12(10)17-16(22)18-15(19)11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H2,17,18,19,22)
InChIKeyVZDNLVFRUFWXKB-UHFFFAOYSA-N
MW314.37 g/mol
LogP2.85
Rot. Bonds2

About N-[(6-methyl-1,3-benzodioxol-5-yl)carbamothioyl]benzamide

N-[(6-methyl-1,3-benzodioxol-5-yl)carbamothioyl]benzamide (PubChem CID 144672368) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is N-[(6-methyl-1,3-benzodioxol-5-yl)carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[(6-methyl-1,3-benzodioxol-5-yl)carbamothioyl]benzamide
PubChem CID144672368
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC NameN-[(6-methyl-1,3-benzodioxol-5-yl)carbamothioyl]benzamide
SMILESCc1cc2c(cc1NC(=S)NC(=O)c1ccccc1)OCO2
InChIInChI=1S/C16H14N2O3S/c1-10-7-13-14(21-9-20-13)8-12(10)17-16(22)18-15(19)11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H2,17,18,19,22)
InChIKeyVZDNLVFRUFWXKB-UHFFFAOYSA-N
XLogP2.85
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 110778003
N-[(2,5-dimethyl-4-pyridinyl)carbamothioyl]benzamide
CID 163254012
N-[(4-ethoxy-2,5-dimethylphenyl)carbamothioyl]benzamide
CID 58910568
N-[4-(benzoylcarbamothioylamino)-2-methylphenyl]benzamide
CID 3311772
N-[[2-(2-methylphenyl)phenyl]carbamothioyl]benzamide
CID 15175518
4-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)-3-methylbenzoic acid
CID 28687679
[2-(benzoylcarbamothioylamino)-4-methylphenyl]azanium
CID 142919985
N-[(4,5-dimethyl-2-nitrophenyl)carbamothioyl]benzamide
CID 2940908
N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 3988371
N-[(2-nitrophenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 3912695
1-(1,3-benzodioxole-5-carbonylamino)-3-(2-methylphenyl)thiourea
CID 5169970
N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]benzamide
CID 2279651

Frequently Asked Questions

What is the IUPAC name of N-[(6-methyl-1,3-benzodioxol-5-yl)carbamothioyl]benzamide?
The IUPAC name of N-[(6-methyl-1,3-benzodioxol-5-yl)carbamothioyl]benzamide (CID 144672368) is N-[(6-methyl-1,3-benzodioxol-5-yl)carbamothioyl]benzamide.
What is the SMILES notation for N-[(6-methyl-1,3-benzodioxol-5-yl)carbamothioyl]benzamide?
The canonical SMILES for N-[(6-methyl-1,3-benzodioxol-5-yl)carbamothioyl]benzamide is Cc1cc2c(cc1NC(=S)NC(=O)c1ccccc1)OCO2.
What is the InChIKey of N-[(6-methyl-1,3-benzodioxol-5-yl)carbamothioyl]benzamide?
The InChIKey is VZDNLVFRUFWXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c1-10-7-13-14(21-9-20-13)8-12(10)17-16(22)18-15(19)11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H2,17,18,19,22).
What are the key properties of N-[(6-methyl-1,3-benzodioxol-5-yl)carbamothioyl]benzamide?
N-[(6-methyl-1,3-benzodioxol-5-yl)carbamothioyl]benzamide has a molecular weight of 314.37 g/mol, XLogP of 2.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-methyl-1,3-benzodioxol-5-yl)carbamothioyl]benzamide is sourced from PubChem (CID 144672368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).